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function IF(a){var b,c,d,e;if(a.ib){e=a.bb.b;c=a.A.c-a.X;b=a.A.b-3*a.X-a.Q;$(e,a.s);Gz(e,0,0,c,b);for(d=1;d<=a.ob;++d){var f=a.cb[d],g=e,h=void 0,i=void 0,l=void 0,m=void 0,n=void 0,o=l=void 0,q=void 0,w=void 0,F=w=n=m=void 0,z=o=void 0,J=m=q=n=h=void 0,N=m=h=void 0,S=i=n=i=void 0,da=w=z=void 0,M=da=q=o=l=z=m=q=F=J=o=void 0,M=i=o=n=n=J=M=S=h=N=N=F=S=o=o=N=S=void 0,w=z=1,l=2,da=3;f.w&&(yF(f),xF(f.n,1,f.n.ob,0),f.w=!1);1!=f.n.z&&(l*=f.n.z,da*=f.n.z,h=1,0.7>f.n.z&&(h=1.2),h=H(f.n.C*f.n.z*h),f.n.k=new tz(dc,
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N[1]=H(f.J[m]+q),n[1]=H(f.M[m]-o),N[2]=H(f.J[m]-q),n[2]=H(f.M[m]+o),N[3]=H(f.J[i]-q),n[3]=H(f.M[i]+o),m=g,i=N,vD(m,!0),tD(m,DD(m,i,n,4,!0)))}for(h=1;h<=f.u;++h){$(g,(Ry(),Xy));i=f.H[h];m=f.I[h];1==f.k&&0!=f.c[i]&&f.c[i]==f.c[m]&&$(g,(qF(),uF)[f.c[i]]);if(3==f.B[h]||4==f.B[h])n=i,i=m,m=n;S=f.J[i];M=f.M[i];N=f.J[m];n=f.M[m];if(1!=f.s[h]||0!=f.B[h])o=N-S,z=n-M,w=Math.sqrt(o*o+z*z),1>w&&(w=1),z/=w,w=o/w;switch(f.s[h]){case 2:10<=f.B[h]&&$(g,az);q=l*z;o=l*w;Z(g,K(I(Math.round(S+q))),K(I(Math.round(M-o))),
K(I(Math.round(N+q))),K(I(Math.round(n-o))));Z(g,K(I(Math.round(S-q))),K(I(Math.round(M+o))),K(I(Math.round(N-q))),K(I(Math.round(n+o))));$(g,Xy);break;case 3:m=K(I(Math.round(S)));i=K(I(Math.round(M)));N=K(I(Math.round(N)));n=K(I(Math.round(n)));Z(g,m,i,N,n);S=K(I(Math.round(da*z)));M=K(I(Math.round(da*w)));Z(g,m+S,i-M,N+S,n-M);Z(g,m-S,i+M,N-S,n+M);break;case 9:case 0:for(i=0;10>i;++i)F=S-(S-N)/10*i,J=M-(M-n)/10*i,Z(g,K(I(Math.round(F))),K(I(Math.round(J))),K(I(Math.round(F))),K(I(Math.round(J))));
AD(g,f.n.k);m=vz(f.n.n.d).b;o=f.f[h];i=zb;null!=o&&(i=o);o=dA(f.n.n,i);S=K(I(Math.round((S+N)/2-o/2)));o=K(I(Math.round((M+n)/2+~~(m/2)-1)));$(g,az);zD(g,i,S,o);$(g,Xy);break;default:if(1==f.B[h]||3==f.B[h])q=da*z,o=da*w,J=v(G,r,-1,3,1),F=v(G,r,-1,3,1),J[0]=K(I(Math.round(N+q))),F[0]=K(I(Math.round(n-o))),J[1]=K(I(Math.round(S))),F[1]=K(I(Math.round(M))),J[2]=K(I(Math.round(N-q))),F[2]=K(I(Math.round(n+o))),m=g,i=J,n=F,vD(m,!0),tD(m,DD(m,i,n,3,!0));else if(2==f.B[h]||4==f.B[h]){q=da*z;o=da*w;for(i=
0;10>i;++i)F=S-(S-N)/10*i,J=M-(M-n)/10*i,m=i/10,Z(g,K(I(Math.round(F+q*m))),K(I(Math.round(J-o*m))),K(I(Math.round(F-q*m))),K(I(Math.round(J+o*m))))}else Z(g,K(I(Math.round(S))),K(I(Math.round(M))),K(I(Math.round(N))),K(I(Math.round(n))))}}w=v(cD,k,-1,f.t+1,1);z=v(G,r,-1,f.t+1,1);for(h=1;h<=f.u;++h)i=f.H[h],m=f.I[h],l=f.J[i],n=f.J[m],++z[i],++z[m],w[i]=w[i]/z[i]+n/z[i],w[m]=w[m]/z[m]+l/z[m];AD(g,f.n.k);m=vz(f.n.n.d).b;M=v(sr,k,1,f.t+1,0);N=v(G,r,-1,f.t+1,1);n=v(G,r,-1,f.t+1,1);l=v(JF,k,95,f.t+1,0);
for(h=1;h<=f.t;++h)i=KF(f,h),(null==i||1>i.length)&&(i=Ba),3==f.d[h]&&0<f.z[h]&&0==f.A[h]?(M[h]=i,N[h]=n[h]=dA(f.n.n,i),l[h]=LF(f,h,N[h],N[h],m,!1)):(S=w[h]<f.J[h],F=!0,1<z[h]&&(0>=w[h]-f.J[h]?0-(w[h]-f.J[h]):w[h]-f.J[h])<25*f.n.z/3&&(F=!1),2<z[h]&&(F=!1),1==z[h]&&(0>=w[h]-f.J[h]?0-(w[h]-f.J[h]):w[h]-f.J[h])<25*f.n.z/10&&(S=!0),o=i,J=j,f.n.xb&&0<f.x[h]&&(J+=bc,1<f.x[h]&&(J+=f.x[h])),q=j,0!=f.A[h]&&(1<cj(f.A[h])&&(q+=cj(f.A[h])),0<f.A[h]?q+=Ca:q+=Fa),S||!F?i=i+J+q+j:i=q+J+j+i,F||(o=i),M[h]=i,o=dA(f.n.n,
o),q=dA(f.n.n,i),N[h]=o,n[h]=q,q=l[h]=LF(f,h,o,q,m,S),S=q.d+1+1,o=q.e+m,$(g,f.n.s),-1==f.k&&0!=f.c[h]&&$(g,(qF(),uF)[f.c[h]]),Gz(g,q.d,q.e,q.c,q.b),1==f.k?0!=f.c[h]?$(g,(qF(),uF)[f.c[h]]):$(g,(Ry(),Xy)):$(g,(qF(),tB)[f.d[h]]),zD(g,i,S,o));for(i=1;i<=f.y;++i)h=f.q[i][0],o=N[h],q=n[h],S=K(I(lC(f.J[h]-o/2))),o=K(I(lC(f.M[h]+~~(m/2)-1))),$(g,(Ry(),az)),zD(g,ca+f.q[i][1],S+q,o);if(0<f.D||0<f.E)if($(g,104==f.n.c?(Ry(),Yy):(Ry(),cz)),0<f.D&&106!=f.n.c&&(q=l[f.D],yD(g,q.d,q.e,q.c,q.b)),0<f.E&&(i=f.H[f.E],
m=f.I[f.E],o=f.J[m]-f.J[i],z=f.M[m]-f.M[i],w=Math.sqrt(o*o+z*z),1>w&&(w=1),z/=w,w=o/w,q=(da+1)*z,o=(da+1)*w,J=v(G,r,-1,5,1),F=v(G,r,-1,5,1),J[0]=K(I(lC(f.J[i]+q))),J[1]=K(I(lC(f.J[m]+q))),F[0]=K(I(lC(f.M[i]-o))),F[1]=K(I(lC(f.M[m]-o))),J[3]=K(I(lC(f.J[i]-q))),J[2]=K(I(lC(f.J[m]-q))),F[3]=K(I(lC(f.M[i]+o))),F[2]=K(I(lC(f.M[m]+o))),J[4]=J[0],F[4]=F[0],106!=f.n.c&&(da=g,h=J,z=F,vD(da,!1),tD(da,DD(da,h,z,5,!0))),106==f.n.c&&MF(f,f.H[f.E],f.I[f.E]))){da=0;for(h=1;h<=f.t;++h)0<f.b[h]&&++da;if(da>~~(f.t/
2))for(h=1;h<=f.t;++h)0<f.b[h]?f.b[h]=0:f.b[h]=1;$(g,(Ry(),Yy));for(h=1;h<=f.t;++h)0<f.b[h]&&(q=l[h],yD(g,q.d,q.e,q.c,q.b))}}}a.x||(a.kb?($(e,(Ry(),Wy)),Z(e,c-1,0,c-1,b-1)):($(e,ez(CB)),Z(e,c-1,0,c-1,b-1),$(e,CB),Z(e,c-2,0,c-2,b-1),$(e,sF),Z(e,c-3,0,c-3,b-1)));a.tb&&(d=~~((c-48)/2),$(e,(Ry(),az)),Z(e,d,~~(b/2),d+48,~~(b/2)),Z(e,d+48,~~(b/2),d+48-6,~~(b/2)+6),Z(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.x&&(a.R=new tz(dc,0,a.C),a.U=new cA(a.R),null!=a.ab&&(d=dA(a.U,a.ab),c=K(I(Math.round((c-d)/2))),b-=a.C,
$(e,(Ry(),Xy)),AD(e,a.R),zD(e,a.ab,c,b)));QC(a.Fb,a.bb,a.X,2*a.X+a.Q)}}
function FF(a,b,c,d,e){var f,g,h,i,l;f=~~(a.X/4);g=!1;i=v(G,r,-1,9,1);l=v(G,r,-1,9,1);c+=~~(a.X/2);d+=~~(a.X/2);a=~~(a.X/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)h=6.283185307179586/e*(f-0.5),i[f]=H(c+a*Math.sin(h)),l[f]=H(d+a*Math.cos(h));f=e+1;vD(b,!1);tD(b,DD(b,i,l,f,2<f));if(g){for(f=0;f<=e;++f)h=6.283185307179586/e*(f-0.5),i[f]=H(c+(a-3)*Math.sin(h)),l[f]=H(d+(a-3)*Math.cos(h));Z(b,i[0],l[0],i[1],l[1]);Z(b,i[2],l[2],i[3],l[3]);Z(b,i[4],l[4],i[5],l[5])}}
function NF(a){var b,c,d;if(a.jb){d=a.Cb.b;b=a.A.c;c=2*a.X+a.Q;$(d,CB);Gz(d,0,0,b,c);a.kb?($(d,(Ry(),Wy)),c=13*(a.X+a.Q),yD(d,c,0,b-c-1,2*a.X+a.Q-1)):($(d,ez(CB)),Z(d,b-1,0,b-1,c-1),Z(d,0,c-1,b-1-2,c-1),$(d,sF),Z(d,0,0,b-1,0));c=a.c;233<=a.c&&262>=a.c&&(a.c=213);for(b=1;13>=b;++b)BF(a,d,b,1),BF(a,d,b,2);a.c=c;QC(a.Fb,a.Cb,0,0)}}
function DF(a,b,c,d,e){var f,g,h,i,l,m,n,o;l=~~(d/4);m=2+~~(l/2);g=2+l;o=c+~~(10*d/24);i=o+l;n=b+d;e?(h=2+b,f=m+b,g+=b):(f=n-m,h=n-2,g=n-g);Z(a,h,o,f,i);Z(a,g,o,f,i);h=~~(l/3);Z(a,f,o+h,f,i);f=d-m-4;i=270;e?(b+=m,e=270):(b=n-f-m,i*=-1,e=-90);uD(a,b,c+m-h,f,d-4-h-1,e,i)}
function cF(a,b){var c,d,e,f,g,h,i;GB(a);if(0==b.indexOf("$RXN")){a.tb=!0;a.fb=!0;g=OF(b);i=new fB(b,g,!0);d=j;for(c=1;5>=c;++c)d=PF(i,g);c=hC(NA(xn(d.substr(0,3)),10)).b;f=hC(NA(xn(d.substr(3,3)),10)).b;PF(i,g);for(d=1;d<=c+f;++d){for(e=j;!(h=PF(i,g),null==h||C(h,"$MOL"));)e+=h+g;a.cb[++a.ob]=new QF(a,e)}xF(a,1,c,1);xF(a,c+1,c+f,3)}else{a.tb=!1;a.Y=new QF(a,b);if(!a.Y||0==a.Y.t)return a.gb=!0,a.I="ERROR - problems in reading/processing MOL input",rB(a),!1;null!=a.i&&a.Y&&xB(a.Y,a.i,!0);null!=a.j&&
a.Y&&xB(a.Y,a.j,!1);g=RF(a.Y,!1);if(1==g)a.cb[++a.ob]=a.Y;else{a.fb=!0;for(d=1;d<=g;++d)a.cb[++a.ob]=new SF(a,a.Y,d)}a.e=1;a.Y=a.cb[a.e];xF(a,1,g,0)}rB(a);return!0}
function TF(a,b){var c,d,e,f,g,h,i,l;GB(a);c=f=0;l=new fB(b,"|>",!0);e=-1<b.indexOf(xb);h=1;g=ZA(l);a.ob=0;for(d=1;d<=g;++d)if(i=cB(l),xn(i),!C(i,Tg))if(C(i,xb))++h,2==h?f=a.ob:3==h&&(c=a.ob+1);else{a.Y=new IB(a,i);if(0==a.Y.t)return a.gb=!0,a.I="ERROR - problems in reading/processing molecule !",zA(),!1;++a.ob;a.e=a.ob;a.cb[a.ob]=a.Y}if(2==h)return a.gb=!0,a.I="ERROR - strange reaction - fixing !",zA(),!1;if(3<h)return a.gb=!0,a.I="ERROR - strange reaction !",zA(),!1;1<a.ob&&!e&&qB(a,wf);e&&!a.tb&&
qB(a,Vf);!e&&a.tb&&qB(a,Af);e?(xF(a,1,f,1),xF(a,f+1,c-1,2),xF(a,c,a.ob,3)):xF(a,1,a.ob,0);rB(a);return!0}function dq(a,b){a.gb=!0;a.I=b}
function hq(a,b){var c,d;if(0!=b){eD(a);c=a.c;a.c=b;if(300>=b)switch(a.jb=!0,a.hb=!0,b){case 102:zF(a);d=a.Z;d.b=d.c;d.c.d=null;break;case 110:a.ib=!0;a.c=c;a.Z.b!=a.Z.c&&a.Z.b.c!=a.Z.c?a.f&&(++a.ob,a.e=a.ob,a.f=!1):(a.gb=!0,a.I="No more undo");if(!(a.Z.b!=a.Z.c&&a.Z.b.c!=a.Z.c))break;d=a.Z;if(!(d.b!=d.c&&d.b.c!=d.c))throw new Tt("Cannot undo. Index is out of range.");if(!d.b.c)throw new Tt(kc);d.b=d.b.c;UF(a,d.b.b);a.ib=!0;break;case 111:a.c=c;if(a.Z.b.d)a.f&&(++a.ob,a.e=a.ob,a.f=!1);else{a.gb=!0;
a.I="No more redo";break}if(!a.Z.b.d)break;d=a.Z;if(!d.b.d)throw new Tt("Cannot redo. Index is out of range.");if(!d.b.d)throw new Tt(kc);d.b=d.b.d;UF(a,d.b.b);a.ib=!0;break;case 152:a.c=c;d=a.vb;0<d.b?(--d.b,d=Os(d,d.b)):d=null;null==d?(a.gb=!0,a.I=sc):(dq(a,oc+(a.vb.b+1)),d=nC(d),yB(a,d,!1));break;case 151:d=a.vb;d.b<d.d-1?(++d.b,d=Os(d,d.b)):d=null;null==d?(a.gb=!0,a.I=sc):(dq(a,oc+(a.vb.b+1)),d=nC(d),yB(a,d,!1));break;case 101:a.yb&&lF(a.yb);a.yb=new VF(1,a);a.c=c;break;case 107:!a.rb?a.rb=new WF(a):
a.rb.Tb.d.hb?zE(a.rb.Tb.d):AB(a.rb);break;case 113:a.b&&lF(a.b);a.b=new VF(0,a);a.c=c;break;case 103:a.ib=!0;a.lb=!0;a.c=c;break;case 105:a.ib=!0;a.q&&a.db&&(a.db=!1,sB(a.Y),a.c=c);a.w=1;break;case 112:zA();case 109:a.c=c;d=XF(a.Y);if(2==d){a.gb=!0;a.I="Copying the agent not possible !";break}d=v(cD,k,-1,4,1);dD(a.Y,d);a.ib=!0;a.Y=new wF(a.Y);d=H(~~((a.A.c-a.X)/2)-d[0]);for(c=1;c<=a.Y.t;++c)a.Y.J[c]+=2*d;JB(a.Y);a.cb[++a.ob]=a.Y;a.e=a.ob;break;case 104:0<a.Y.D?(a.ib=!0,$C(a.Y,a.Y.D),a.Y.D=0,gD(a)):
0<a.Y.E&&(a.ib=!0,aD(a.Y,a.Y.E),a.Y.E=0,gD(a));iD(a.Y);break;case 213:a.c=c;if(!a.D){var e,f,g,h;h=new Zz;for(d=a.F,e=0,f=d.length;e<f;++e)c=d[e],g=new Sz(c),Yz(h,g),g.d=c,oy(g.e,a);ox(a,h);a.D=h}jF(a.D.b,a,a.E.b,a.E.c)}else{a.hb=!0;a.jb=!0;switch(b){case 301:a.d=3;break;case 401:a.d=4;break;case 501:a.d=5;break;case 701:a.d=9;break;case 801:a.d=10;break;case 901:a.d=11;break;case 1001:a.d=12;break;case 601:a.d=8;break;case 1101:a.d=7;break;case 1300:a.d=1;break;case 1201:a.o&&(lF(a.o),a.o=null);
0==a.Y.D&&(a.o=new VF(2,a));a.d=18;break;case 1301:a.d=19;break;case 1302:a.d=20;break;case 1303:a.d=21;break;case 1304:a.d=22}0<a.Y.D&&(a.ib=!0,a.d!=a.Y.d[a.Y.D]&&18!=a.d&&(a.Y.d[a.Y.D]=a.d,a.Y.A[a.Y.D]=0,a.Y.x[a.Y.D]=0,gD(a)),18==a.d&&(d=Fn((eq(),fq).Tb.b.pb,Lg),YF(a.Y,a.Y.D,d),gD(a)),iD(a.Y))}rB(a)}}
function $p(a){var b,c,d;d=KB(a);c=j;if(a.tb){var e,f,g;g=hr([4,a.ob+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.ob;++b)XF(a.cb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(ZF(g[1][0],3)+ZF(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ra+$F(a.cb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ra+$F(a.cb[g[3][b]],d)}else 1<a.ob&&(a.Y=new aG(a,a.cb,a.ob)),c=$F(a.Y,d),1<a.ob&&(a.Y=a.cb[a.e]);return c}
function XC(a,b,c,d){var e;e=c;var f=d,g,h;h=YC(b);g=0!=(b.f&2);h||g?(g=a.tb?(!a.v&&(a.v=nB(a,!0)),a.v):(!a.u&&(a.u=nB(a,!1)),a.u),jF(g.b,a,e,f),e=!0):e=!1;if(!e&&!a.x)if(a.gb=!1,a.Db=c-a.X,a.Eb=d-(2*a.X+a.Q),a.gb=!0,a.I=j,a.db=bD(b),a.eb=!1,c<a.X||d<2*a.X+a.Q){e=0;for(b=1;13>=b;++b)if(c<b*(a.X+a.Q)){e=b;break}c=0;for(b=1;b<=oB+2;++b)if(d<b*(a.X+a.Q)){c=b;break}0==e||0==c||(d=100*c+e,112==d||!a.qb&&107==d||!a.Ab&&201==d||!a.fb&&103==d||!a.nb&&!a.q&&105==d||!a.tb&&109==d||hq(a,d))}else if(!(d>a.A.b-
a.X-1)){a.eb=!0;c-=a.X;d-=2*a.X+a.Q;if(0<a.Y.D)if(104==a.c)$C(a.Y,a.Y.D),a.Y.D=0,gD(a);else{if(106==a.c)return;if(108==a.c)bG(a.Y,a.Y.D,0),gD(a);else if(157==a.c)bG(a.Y,a.Y.D,1),gD(a);else if(158==a.c)bG(a.Y,a.Y.D,-1),gD(a);else if(202==a.c||203==a.c||204==a.c||201==a.c||205==a.c)a.N=1,Y(a.Y,0),a.Y.F=a.Y.D,205==a.c?(a.Y.v=1,a.Y.j[1]=a.Y.t,a.Y.j[0]=a.Y.D,a.Y.E=0):gD(a);else if(206<=a.c&&229>=a.c)a.N=2,cG(a.Y),gD(a);else if(230==a.c)a.N=3,gD(a);else if(233<=a.c&&262>a.c)dG(a.Y,!1),gD(a),a.N=3;else if(107==
a.c){if(a.rb.c)return;YF(a.Y,a.Y.D,Fn(a.rb.e.Tb.b.pb,Lg));gD(a)}else if(105==a.c)eG(a.Y);else if(300<a.c&&(a.d!=a.Y.d[a.Y.D]||18==a.d))a.Y.d[a.Y.D]=a.d,a.Y.A[a.Y.D]=0,a.Y.x[a.Y.D]=0,18==a.d&&(d=Fn((eq(),fq).Tb.b.pb,Lg),1>d.length&&(d=$c),YF(a.Y,a.Y.D,d)),gD(a)}else if(0<a.Y.E)if(104==a.c)aD(a.Y,a.Y.E),a.Y.E=0,gD(a);else if(106==a.c){d=a.Y;c=a.Y.E;if(0<d.b[d.H[c]]&&0<d.b[d.I[c]])dq(d.n,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.t;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;$C(d,
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1;++a.z[a.D];fD(a);a.s[a.u]=1;203==a.n.c&&(a.s[a.u]=2);204==a.n.c&&(a.s[a.u]=3);a.H[a.u]=a.D;a.I[a.u]=a.t;201==a.n.c&&fG(a,a.u);a.G[a.t][1]=a.D;a.G[a.D][a.z[a.D]]=a.t;a.K[a.u]=K(I(lC((a.J[a.D]+a.J[a.t])/2)));a.N[a.u]=K(I(lC((a.M[a.D]+a.M[a.t])/2)));a.L=a.J[a.t];a.O=a.M[a.t]}
function dG(a,b){var c;a.F=a.D;c=0;if(233==a.n.c||237==a.n.c||236==a.n.c||239==a.n.c||251==a.n.c||252==a.n.c)Y(a,0),a.D=a.t,a.p=!0,Y(a,0),a.p=!1,a.D=a.t-1,Y(a,0),a.D=a.t-2,Y(a,0),237==a.n.c&&(a.d[a.t]=10,a.d[a.t-1]=10,a.d[a.t-2]=10),236==a.n.c&&(a.d[a.t]=9,a.d[a.t-1]=9,a.d[a.t-2]=9),239==a.n.c&&(a.d[a.t]=5,a.d[a.t-1]=5,a.d[a.t-2]=5,a.d[a.t-3]=8,a.s[a.u]=2,a.s[a.u-1]=2),252==a.n.c&&(a.d[a.t]=5,a.d[a.t-1]=5,a.d[a.t-2]=4,a.d[a.t-3]=8,a.s[a.u]=2,a.s[a.u-1]=2),251==a.n.c&&(a.d[a.t]=5,a.d[a.t-1]=5,a.d[a.t-
2]=5,a.d[a.t-3]=7,a.s[a.u]=2),c=4;else if(244==a.n.c)Y(a,0),a.d[a.t]=4,a.D=a.t,Y(a,0),a.d[a.t]=8,a.D=a.t,a.p=!0,Y(a,0),a.p=!1,a.D=a.t-1,Y(a,0),a.d[a.t]=5,a.s[a.u]=2,a.D=a.t-2,Y(a,0),a.d[a.t]=5,a.s[a.u]=2,c=5;else if(234==a.n.c)Y(a,0),a.d[a.t]=4,a.D=a.t,a.n.pb&&bG(a,a.D,1),Y(a,0),a.d[a.t]=5,a.s[a.u]=2,a.D=a.t-1,Y(a,0),a.d[a.t]=5,a.n.pb?(a.s[a.u]=1,bG(a,a.t,-1)):a.s[a.u]=2,c=3;else if(235==a.n.c)Y(a,0),a.D=a.t,Y(a,0),a.d[a.t]=5,a.D=a.t-1,Y(a,0),a.d[a.t]=5,a.s[a.u]=2,c=3;else if(240==a.n.c)Y(a,0),a.D=
a.t,Y(a,0),a.d[a.t]=5,a.D=a.t,Y(a,0),a.D=a.t-2,Y(a,0),a.d[a.t]=5,a.s[a.u]=2,c=4;else if(260==a.n.c)Y(a,0),a.D=a.t,Y(a,0),a.d[a.t]=4,a.D=a.t-1,Y(a,0),a.d[a.t]=5,a.s[a.u]=2,c=3;else if(261==a.n.c)Y(a,0),a.d[a.t]=4,a.D=a.t,Y(a,0),a.D=a.t,Y(a,0),a.d[a.t]=5,a.s[a.u]=2,c=3;else if(241==a.n.c)Y(a,0),a.d[a.t]=5,a.D=a.t,Y(a,0),a.D=a.t,Y(a,0),a.D=a.t-1,Y(a,0),a.s[a.u]=2,a.d[a.t]=5,c=4;else if(243==a.n.c)Y(a,0),a.d[a.t]=4,a.D=a.t,Y(a,0),a.D=a.t-1,Y(a,0),c=3;else if(238==a.n.c)Y(a,0),a.D=a.t,a.p=!0,Y(a,0),a.s[a.u]=
3,a.p=!1,c=2;else if(249==a.n.c)Y(a,0),a.D=a.t,Y(a,0),a.s[a.u]=2,a.d[a.t]=5,c=2;else if(250==a.n.c)Y(a,0),a.s[a.u]=2,a.d[a.t]=5,c=1;else if(245==a.n.c)Y(a,0),a.D=a.t,a.p=!0,Y(a,0),a.D=a.t,a.s[a.u]=3,Y(a,0),a.p=!1,c=3;else if(242==a.n.c)Y(a,0),a.D=a.t,a.p=!0,Y(a,0),a.s[a.u]=3,a.d[a.t]=4,a.p=!1,c=2;else if(254==a.n.c)Y(a,0),a.d[a.t]=9,c=1;else if(255==a.n.c)Y(a,0),a.d[a.t]=10,c=1;else if(256==a.n.c)Y(a,0),a.d[a.t]=11,c=1;else if(257==a.n.c)Y(a,0),a.d[a.t]=12,c=1;else if(258==a.n.c)Y(a,0),a.d[a.t]=4,
c=1;else if(259==a.n.c)Y(a,0),a.d[a.t]=5,c=1;else if(246==a.n.c)Y(a,0),a.D=a.t,Y(a,0),c=2;else if(247==a.n.c)Y(a,0),a.D=a.t,Y(a,0),a.D=a.t,Y(a,0),c=3;else if(248==a.n.c)Y(a,0),a.D=a.t,Y(a,0),a.D=a.t,Y(a,0),a.D=a.t,Y(a,0),c=4;else if(253==a.n.c){var d,e,f,g,h,i,l,m,n,o,q;if(a.n.Bb){c=0;m=a.n.Bb;for(l=1;l<=m.y;++l)d=m.q[l][0],1==m.q[l][1]&&(c=d);d=a.t;l=a.D;Y(a,0);e=a.J[a.t];g=a.M[a.t];$C(a,a.t);e=a.J[l]-e;g=a.M[l]-g;i=Math.sqrt(e*e+g*g);g/=i;e/=i;for(i=1;i<=m.t;++i)gG(a),a.d[a.t]=m.d[i],a.A[a.t]=m.A[i],
a.x[a.t]=m.x[i],a.J[a.t]=m.J[i],a.M[a.t]=m.M[i];for(i=1;i<=m.u;++i)fD(a),a.H[a.u]=m.H[i]+d,a.I[a.u]=m.I[i]+d,a.s[a.u]=m.s[i];JB(a);a.D=c+d;Y(a,0);m=a.J[a.t];o=a.M[a.t];$C(a,a.t);f=a.J[c+d]-m;h=a.M[c+d]-o;i=Math.sqrt(f*f+h*h);h/=i;f/=i;for(i=d+1;i<=a.t;++i)a.J[i]-=m,a.M[i]-=o,n=a.J[i]*f+a.M[i]*h,q=a.M[i]*f-a.J[i]*h,a.J[i]=n,a.M[i]=q,n=-a.J[i]*e+a.M[i]*g,q=-a.M[i]*e-a.J[i]*g,a.J[i]=n,a.M[i]=q,a.J[i]+=a.J[l],a.M[i]+=a.M[l];fD(a);a.H[a.u]=l;a.I[a.u]=c+d;JB(a);b&&($C(a,l),yF(a))}c=4}wG(a,c);a.D=a.F;b&&
(a.D=0)}
function vG(a,b,c,d){var e,f,g,h,i;e=a.G[b][1];f=a.G[b][2];g=a.J[f]-a.J[e];h=-(a.M[f]-a.M[e]);i=Math.sqrt(g*g+h*h);0.001>i&&(i=0.001);h/=i;g/=i;1>(0>=(a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*h?0-((a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*h):(a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*h)?(g=a.J[b]-a.J[e],h=a.M[b]-a.M[e],i=Math.sqrt(g*g+h*h),0.001>i&&(i=0.001),h/=i,g/=i,d[0]=a.J[e]+i*g-c*h,d[1]=a.M[e]+c*g+i*h):(g=(a.J[e]+a.J[f])/2,e=(a.M[e]+a.M[f])/2,g=a.J[b]-g,h=a.M[b]-e,i=Math.sqrt(g*g+h*h),0.001>i&&(i=0.001),d[0]=a.J[b]+
c*g/i,d[1]=a.M[b]+c*h/i)}
function cG(a){var b,c,d,e,f,g,h,i,l,m,n,o,q;l=-1;h=6;switch(a.n.c){case 206:h=3;break;case 207:h=4;break;case 208:case 221:case 223:h=5;break;case 210:case 209:h=6;break;case 211:h=7;break;case 212:h=8;break;case 229:h=9}f=6.283185307179586/h;i=625*a.n.z*a.n.z/2/(1-Math.cos(f));i=Math.sqrt(i);if(0<a.D)if(2>a.z[a.D])xG(a,h,f,i);else if(a.n.db){if(209==a.n.c||221==a.n.c||223==a.n.c){dq(a.n,"ERROR - cannot add aromatic spiro ring !");a.n.N=9;return}for(d=1;d<=a.z[a.D];++d)if(b=a.s[uG(a,a.D,a.G[a.D][d])],
2<d||1!=b){dq(a.n,"ERROR - spiro ring not possible here !");a.n.N=9;return}b=v(cD,k,-1,2,1);vG(a,a.D,i,b);e=a.J[a.D]-b[0];g=a.M[a.D]-b[1];m=Math.sqrt(e*e+g*g);0.001>m&&(m=0.001);g/=m;e/=m;for(d=1;d<=h;++d)gG(a),n=f*d+1.5707963267948966,a.J[a.t]=b[0]+i*(Math.sin(n)*e-Math.cos(n)*g),a.M[a.t]=b[1]+i*(Math.cos(n)*e+Math.sin(n)*g)}else l=a.D,Y(a,0),a.D=a.t,xG(a,h,f,i);else if(0<a.E){b=a.H[a.E];c=a.I[a.E];d=0;2==a.z[b]?a.G[b][1]!=c?d=a.G[b][1]:d=a.G[b][2]:2==a.z[c]&&(a.G[c][1]!=b?d=a.G[c][1]:d=a.G[c][2],
m=b,b=c,c=m);0==d&&(a.G[b][1]!=c?d=a.G[b][1]:d=a.G[b][2]);e=a.J[c]-a.J[b];g=a.M[c]-a.M[b];m=Math.sqrt(e*e+g*g);0.001>m&&(m=0.001);g/=m;e/=m;n=m/2;q=i*Math.sin(0.5*(3.141592653589793-f));m=1;0<(a.M[d]-a.M[b])*e-(a.J[d]-a.J[b])*g&&(q=-q,m=0);o=a.J[b]+n*e-q*g;q=a.M[b]+q*e+n*g;for(d=1;d<=h;++d)gG(a),n=f*(d+0.5)+3.141592653589793*m,a.J[a.t]=o+i*(Math.sin(n)*e-Math.cos(n)*g),a.M[a.t]=q+i*(Math.cos(n)*e+Math.sin(n)*g),1==m?(d==h&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==h-1&&(a.J[a.t]=a.J[c],a.M[a.t]=a.M[c])):
(d==h-1&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==h&&(a.J[a.t]=a.J[c],a.M[a.t]=a.M[c]))}else{b=0.5;6==h&&(b=0);for(d=1;d<=h;++d)gG(a),n=f*(d-b),a.J[a.t]=a.L+i*Math.sin(n),a.M[a.t]=a.O+i*Math.cos(n)}b=h;i=0;for(f=1;f<=b;++f)fD(a),a.s[a.u]=1,i=a.t-b+f,a.z[i]=2,a.H[a.u]=i,a.I[a.u]=i+1;a.I[a.u]=a.t-b+1;if(209==a.n.c){if(a.s[a.u-4]=2,a.s[a.u-2]=2,a.s[a.u]=2,0<a.E)if(1==a.s[a.E]){if(b=0,1<a.z[a.H[a.E]]&&(b=a.G[a.H[a.E]][1],i=a.H[a.E],b==a.I[a.E]&&(b=a.G[a.H[a.E]][2])),0==b&&1<a.z[a.I[a.E]]&&(b=a.G[a.I[a.E]][1],
i=a.I[a.E],b==a.I[a.E]&&(b=a.G[a.I[a.E]][2])),0<b)for(f=1;f<=a.u;++f)if(a.H[f]==b&&a.I[f]==i||a.H[f]==i&&a.I[f]==b){1!=a.s[f]&&(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=3);break}}else a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=2}else if(221==a.n.c||223==a.n.c)if(0<a.E){if(1==a.s[a.E]){b=!1;for(f=1;f<=a.z[a.H[a.E]];++f)if(i=a.G[a.H[a.E]][f],1<a.s[uG(a,a.H[a.E],i)]){b=!0;break}for(f=1;f<=a.z[a.I[a.E]];++f)if(i=a.G[a.I[a.E]][f],1<a.s[uG(a,
a.I[a.E],i)]){b=!0;break}b||(a.s[a.E]=2)}a.s[a.u-4]=2;a.d[a.t-2]=5}else 0<a.D?221==a.n.c?(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u-1]=1,a.s[a.u-3]=2,a.s[a.u]=2,a.d[a.t-1]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.d[a.t-2]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.d[a.t-2]=5);i=v(G,r,-1,a.t+1,1);for(f=1;f<=h;++f)b=a.t-h+f,c=a.u-h+f,a.G[b][1]=b-1,a.G[b][2]=b+1,b=a.H[c],e=a.I[c],a.K[c]=K(I(lC((a.J[b]+a.J[e])/2))),a.N[c]=K(I(lC((a.M[b]+a.M[e])/2)));a.G[a.t-
h+1][1]=a.t;a.G[a.t][2]=a.t-h+1;for(f=a.t-h+1;f<=a.t;++f){i[f]=0;g=51;c=0;for(b=1;b<=a.t-h;++b)e=a.J[f]-a.J[b],d=a.M[f]-a.M[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.D||c==a.D)&&(i[f]=c)}g=a.u-h;f=g+1;a:for(;f<=g+h;++f)if(b=a.H[f],e=a.I[f],0<i[b]&&0<i[e]){for(c=1;c<=g;++c)if(a.H[c]==i[b]&&a.I[c]==i[e]||a.I[c]==i[b]&&a.H[c]==i[e])continue a;fD(a);a.s[a.u]=a.s[f];a.H[a.u]=i[b];a.G[i[b]][++a.z[i[b]]]=i[e];a.I[a.u]=i[e];a.G[i[e]][++a.z[i[e]]]=i[b];a.K[a.u]=K(I(lC((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2)));
a.N[a.u]=K(I(lC((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))}else 0<i[b]?(fD(a),a.s[a.u]=a.s[f],a.H[a.u]=i[b],a.G[i[b]][++a.z[i[b]]]=e,a.I[a.u]=e,a.G[e][++a.z[e]]=i[b],a.K[a.u]=K(I(lC((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=K(I(lC((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))):0<i[e]&&(fD(a),a.s[a.u]=a.s[f],a.H[a.u]=i[e],a.G[i[e]][++a.z[i[e]]]=b,a.I[a.u]=b,a.G[b][++a.z[b]]=i[e],a.K[a.u]=K(I(lC((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=K(I(lC((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2))));d=a.t-h;for(f=a.t;f>d;--f)if(0<i[f]&&
($C(a,f),3==a.d[i[f]])){m=0;for(b=1;b<=a.z[i[f]];++b){e=a.G[i[f]][b];for(c=1;c<=a.u;++c)(a.H[c]==i[f]&&a.I[c]==e||a.H[c]==e&&a.I[c]==i[f])&&(m+=a.s[c])}if(4<m)for(c=g+1;c<=g+h;++c)a.s[c]=1}0<a.D&&wG(a,h);-1<l&&(a.D=l)}
function xG(a,b,c,d){var e,f,g,h,i,l;0==a.z[a.D]?(e=0,f=1):(e=a.G[a.D][1],f=a.J[a.D]-a.J[e],e=a.M[a.D]-a.M[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);i=a.J[a.D]+d*f;l=a.M[a.D]+d*e;for(g=1;g<=b;++g)gG(a),h=c*g-1.5707963267948966,a.J[a.t]=i+d*(Math.sin(h)*f-Math.cos(h)*e),a.M[a.t]=l+d*(Math.cos(h)*f+Math.sin(h)*e)}function wG(a,b){var c,d;0==b&&(b=a.t);for(c=a.t;c>a.t-b;--c)d=ZC(a,c),0!=d&&(a.J[c]+=6,a.M[c]+=6)}
function uG(a,b,c){var d;for(d=1;d<=a.u;++d)if(a.H[d]==b&&a.I[d]==c||a.H[d]==c&&a.I[d]==b)return d;return 0}function yG(a,b,c){var d,e,f,g;e=Ug;for(f=g=0;;){++g;for(d=1;d<=a.t;++d)if(Tr(c[d])){e=c[d];break}for(d=1;d<=a.t;++d)Tr(c[d])&&!Ir(c[d],e)&&(e=c[d]);for(d=1;d<=a.t;++d)Nr(c[d],e)&&(b[d]=g,c[d]=Ug,++f);if(f==a.t)break}return g==a.t}
function yF(a){var b,c,d;b=v(cD,k,-1,4,1);d=c=0;a.n&&a.n.A&&0<a.n.A.c&&(c=a.n.A.c-a.n.X,d=a.n.A.b-3*a.n.X);if(0>=c||0>=d)a.w=!0;else{dD(a,b);c=~~(c/2)-K(I(Math.round(b[0])));d=~~(d/2)-K(I(Math.round(b[1])));if(!a.n.mb)for(b=1;b<=a.t;++b)a.J[b]+=c,a.M[b]+=d;hD(a)}}
function dD(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.t;++c)a.J[c]<f&&(f=a.J[c]),a.J[c]>d&&(d=a.J[c]),a.M[c]<g&&(g=a.M[c]),a.M[c]>e&&(e=a.M[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)}
function bG(a,b,c){var d;if(1==c)++a.A[b];else if(-1==c)--a.A[b];else switch(d=zG(a,b),-1==d&&0==c&&(0==a.A[b]?a.A[b]=1:1==a.A[b]?a.A[b]=-1:-1==a.A[b]&&(a.A[b]=0)),a.d[b]){case 2:2<d&&dq(a.n,"Charge change not possible on this boron !");0==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0);break;case 3:3<d?dq(a.n,"Charge change not possible on this carbon !"):4>d&&(0==a.A[b]?a.A[b]=-1:-1==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0));break;case 4:case 7:3<d?dq(a.n,"Charge change not possible on multibonded N or P !"):
3==d&&0==a.A[b]?a.A[b]=1:3==d&&1==a.A[b]?a.A[b]=0:3>d&&0==a.A[b]?a.A[b]=1:3>d&&1==a.A[b]?a.A[b]=-1:3>d&&-1==a.A[b]&&(a.A[b]=0);break;case 5:case 8:case 13:2<d?dq(a.n,"Charge change not possible on multibonded O or S !"):2==d&&0==a.A[b]?a.A[b]=1:2==d&&1==a.A[b]?a.A[b]=0:2>d&&0==a.A[b]?a.A[b]=-1:2>d&&-1==a.A[b]?a.A[b]=1:2>d&&1==a.A[b]&&(a.A[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.A[b]?a.A[b]=-1:0==d&&-1==a.A[b]?a.A[b]=0:dq(a.n,"Charge change not possible on the halogen !");break;case 18:dq(a.n,
"Use X button to change charge on the X atom !")}}
function RF(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=v(G,r,-1,a.t+1,1);;){for(e=1;e<=a.t;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=v(G,r,-1,f+1,1);for(c=1;c<=a.t;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.t;1<=c;--c)a.b[c]!=d&&$C(a,c);yF(a);dq(a.n,"Smaller part(s) removed !");return 1}
function ZC(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.t;++e)b!=e&&(c=a.J[b]-a.J[e],d=a.M[b]-a.M[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g}
function jD(a){var b,c,d;for(d=1;d<=a.u;++d){b=a.H[d];c=a.I[d];if(1==a.A[b]&&-1==a.A[c]||-1==a.A[b]&&1==a.A[c])if(1==a.s[d]||2==a.s[d]){if(3!=a.d[b]&&3!=a.d[c]&&a.n.pb)continue;if(1==a.d[b]||1==a.d[c])continue;if(2==a.d[b]||2==a.d[c])continue;if(9==a.d[b]||10==a.d[b]||11==a.d[b]||12==a.d[b]||9==a.d[c]||10==a.d[c]||11==a.d[c]||12==a.d[c])continue;a.A[b]=0;a.A[c]=0;++a.s[d];iD(a)}1==a.A[b]&&1==a.A[c]&&(2==a.s[d]?a.s[d]=1:3==a.s[d]&&(a.s[d]=2),iD(a));4==a.s[d]&&(a.s[d]=1)}}
function tG(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?e=2:0>a&&0>b?e=3:0>a&&0<=b&&(e=4);0<=c&&0<=d?f=1:0<=c&&0>d?f=2:0>c&&0>d?f=3:0>c&&0<=d&&(f=4);if(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function JB(a){var b;AG(a);b=a.s.length;a.K=v(G,r,-1,b,1);a.N=v(G,r,-1,b,1);hD(a);iD(a)}
function gG(a){var b,c;++a.t;a.t>a.d.length-1&&(c=a.d.length+10,b=v(G,r,-1,c,1),uC(a.d,b,a.d.length),a.d=b,b=v(G,r,-1,c,1),uC(a.A,b,a.A.length),a.A=b,b=v(G,r,-1,c,1),uC(a.x,b,a.x.length),a.x=b,b=v(G,r,-1,c,1),uC(a.c,b,a.c.length),a.c=b,b=v(sr,k,1,c,0),uC(a.e,b,a.e.length),a.e=b,b=v(sr,k,1,c,0),uC(a.o,b,a.o.length),a.o=b,b=v(cD,k,-1,c,1),uC(a.J,b,a.J.length),a.J=b,b=v(cD,k,-1,c,1),uC(a.M,b,a.M.length),a.M=b,b=hr([c,7]),uC(a.G,b,a.G.length),a.G=b,c=v(G,r,-1,c,1),uC(a.z,c,a.z.length),a.z=c);a.d[a.t]=
3;a.A[a.t]=0;a.c[a.t]=0;a.e[a.t]=null;a.x[a.t]=0}function LF(a,b,c,d,e,f){var g;g=K(I(lC(a.J[b]-c/2)));f||(g-=d-c);a=K(I(lC(a.M[b]-~~(e/2))));return new Yx(g-1-1,a-1,d+1+2,e+2)}
function fD(a){var b,c;++a.u;a.u>a.s.length-1&&(b=a.s.length+10,c=v(G,r,-1,b,1),uC(a.H,c,a.H.length),a.H=c,c=v(G,r,-1,b,1),uC(a.I,c,a.I.length),a.I=c,c=v(G,r,-1,b,1),uC(a.s,c,a.s.length),a.s=c,c=v(G,r,-1,b,1),uC(a.B,c,a.B.length),a.B=c,c=v(G,r,-1,b,1),uC(a.K,c,a.K.length),a.K=c,c=v(G,r,-1,b,1),uC(a.N,c,a.N.length),a.N=c,b=v(sr,k,1,b,0),uC(a.f,b,a.f.length),a.f=b);a.s[a.u]=1;a.B[a.u]=0;a.f[a.u]=null}
function $F(a,b){var c,d,e,f,g,h,i;if(0==a.t)return j;h=b;79<b.length&&(h=b.substr(0,76)+"...");h+=(qF(),aa);h+="JME 2013.01 "+new HC+"\n \n";h+=ZF(a.t,3)+ZF(a.u,3);h+="  0  0  0  0  0  0  0  0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.t;++e)a.M[e]>g&&(g=a.M[e]),a.J[e]<c&&(c=a.J[e]);for(e=1;e<=a.t;++e){h+=iG(0.055999999999999994*(a.J[e]-c),10,4)+iG(0.055999999999999994*(g-a.M[e]),10,4)+iG(0,10,4);i=KF(a,e);1==i.length?i+="  ":2==i.length?i+=ca:3<i.length&&(i="Q  ");
h+=ca+i;d=0;0<a.A[e]&&4>a.A[e]?d=4-a.A[e]:0>a.A[e]&&-4<a.A[e]&&(d=4-a.A[e]);i=" 0"+ZF(d,3)+"  0  0  0  0  0  0  0";f=-1;for(d=1;d<=a.y;++d)if(a.q[d][0]==e){f=a.q[d][1];break}-1<f?i+=ZF(f,3):i+="  0";h+=i+"  0  0\n"}for(e=1;e<=a.u;++e)g=a.s[e],1==a.s[e]?g=1:BG(a,e)&&(g=2),c=ZF(a.H[e],3)+ZF(a.I[e],3),d=0,1==a.s[e]&&1==a.B[e]?d=1:1==a.s[e]&&2==a.B[e]&&(d=6),1==a.s[e]&&3==a.B[e]&&(d=1,c=ZF(a.I[e],3)+ZF(a.H[e],3)),1==a.s[e]&&4==a.B[e]&&(d=6,c=ZF(a.I[e],3)+ZF(a.H[e],3)),h+=c+ZF(g,3)+ZF(d,3)+"  0  0  0\n";
for(e=1;e<=a.t;++e)0!=a.A[e]&&(h+="M  CHG  1"+ZF(e,4)+ZF(a.A[e],4)+aa);return h+"M  END\n"}
function jG(a){var b,c,d,e,f,g,h,i,l,m,n,o,q,w,F,z,J,N,S,da,M,fc,yc,Qf,mb,Hd,Id,Jd,Ta,zc;n=v(G,r,-1,a.t+10,1);o=v(G,r,-1,a.t+10,1);l=v(G,r,-1,a.t+1,1);m=v(G,r,-1,7,1);mb=v(G,r,-1,a.t+1,1);w=v(CG,k,-1,a.t+1,2);F=v(CG,k,-1,a.u+1,2);fc=0;if(0==a.t)return j;RF(a,!0);Qf=!0;for(i=1;i<=a.u;++i)if(9==a.s[i]){Qf=!1;break}if(a.n.r&&Qf){DG(a);jD(a);EG(a,F);FG(a,w,F);var yb,od,Ze,Ub,te,pd,qd,ab,gH,Md,s,qa,Am,Bm,js,gf,La,Cm,Dm,Dc,Em;yb=v(G,r,-1,a.t+1,1);od=v(G,r,-1,a.t+1,1);ab=v(GG,k,-1,a.t+1,3);var ks=a.t,Fm,
mh,ls,fg,pj,Ae,hf;pj=v(GG,k,-1,ks+2,3);Ae=v(G,r,-1,100,1);hf=5;fg=0;Ae[0]=3;pj[1]=Wg;pj[2]=Xg;ls=2;if(!(3>ks))for(;hf<Ae[fg]*Ae[fg];){mh=0;for(Fm=!0;Fm&&mh<=fg&&hf>=Ae[mh]*Ae[mh];)0==hf%Ae[mh]?Fm=!1:++mh;if(Fm){pj[++ls]=Qr(hf);if(ls>=ks)break;fg<Ae.length-1&&(++fg,Ae[fg]=hf)}hf+=2}for(s=1;s<=a.t;++s){for(qa=Dm=1;qa<=a.u;++qa)(a.H[qa]==s||a.I[qa]==s)&&(Dm*=a.i[qa]);Cm=a.d[s];18==Cm&&(Em=a.o[s],pd=Em.charCodeAt(0)-65+1,qd=0,1<Em.length&&(qd=Em.charCodeAt(1)-97),0>pd&&(pd=0),0>qd&&(qd=0),Cm=28*pd+qd);
gf=0;-2>a.A[s]?gf=1:-2==a.A[s]?gf=2:-1==a.A[s]?gf=3:1==a.A[s]?gf=4:2==a.A[s]?gf=5:2<a.A[s]&&(gf=6);Dc=1;ab[s]=Qr(Dm);Dc*=126;ab[s]=Lr(ab[s],Qr(a.x[s]*Dc));Dc*=7;ab[s]=Lr(ab[s],Qr(gf*Dc));Dc*=7;ab[s]=Lr(ab[s],Qr(Cm*Dc));Dc*=783;ab[s]=Lr(ab[s],Qr(a.z[s]*Dc))}for(te=0;!yG(a,yb,ab);){js=!1;for(s=1;s<=a.t;++s)yb[s]!=od[s]&&(od[s]=yb[s],js=!0);if(js){for(s=1;s<=a.t;++s){ab[s]=Vg;for(qa=1;qa<=a.z[s];++qa)ab[s]=Ur(ab[s],pj[yb[a.G[s][qa]]])}te=0}else if(0<te){for(s=1;s<=a.t;++s)ab[s]=Vg;s=1;a:for(;s<=a.t-
1;++s)for(qa=s+1;qa<=a.t;++qa)if(yb[s]==yb[qa]){ab[s]=Wg;break a}}else{for(s=1;s<=a.t;++s){ab[s]=Vg;for(qa=1;qa<=a.z[s];++qa)Ze=a.G[s][qa],ab[s]=Ur(ab[s],Qr(a.d[Ze]*a.i[uG(a,s,Ze)]))}te=1}yG(a,yb,ab);for(s=1;s<=a.t;++s)ab[s]=Qr(od[s]*a.t+yb[s])}for(s=1;s<=a.t;++s)od[s]=yb[s];for(La=1;La<=a.t;++La)for(s=1;s<=a.t;++s)if(od[s]==La){a.d[0]=a.d[s];a.A[0]=a.A[s];a.J[0]=a.J[s];a.M[0]=a.M[s];a.z[0]=a.z[s];a.d[s]=a.d[La];a.A[s]=a.A[La];a.J[s]=a.J[La];a.M[s]=a.M[La];a.z[s]=a.z[La];a.d[La]=a.d[0];a.A[La]=a.A[0];
a.J[La]=a.J[0];a.M[La]=a.M[0];a.z[La]=a.z[0];od[s]=od[La];od[La]=La;a.o[0]=a.o[s];a.o[s]=a.o[La];a.o[La]=a.o[0];a.c[0]=a.c[s];a.c[s]=a.c[La];a.c[La]=a.c[0];a.e[0]=a.e[s];a.e[s]=a.e[La];a.e[La]=a.e[0];a.x[0]=a.x[s];a.x[s]=a.x[La];a.x[La]=a.x[0];break}for(s=1;s<=a.y;++s)a.q[s][0]=yb[a.q[s][0]];for(s=1;s<=a.u;++s)a.H[s]=yb[a.H[s]],a.I[s]=yb[a.I[s]],a.H[s]>a.I[s]&&(Md=a.H[s],a.H[s]=a.I[s],a.I[s]=Md,1==a.B[s]?a.B[s]=3:2==a.B[s]?a.B[s]=4:3==a.B[s]?a.B[s]=1:4==a.B[s]&&(a.B[s]=2));for(s=1;s<a.u;++s){Bm=Am=
a.t;Ub=0;for(qa=s;qa<=a.u;++qa)a.H[qa]<Am?(Am=a.H[qa],Bm=a.I[qa],Ub=qa):a.H[qa]==Am&&a.I[qa]<Bm&&(Bm=a.I[qa],Ub=qa);Md=a.H[s];a.H[s]=a.H[Ub];a.H[Ub]=Md;Md=a.I[s];a.I[s]=a.I[Ub];a.I[Ub]=Md;Md=a.s[s];a.s[s]=a.s[Ub];a.s[Ub]=Md;Md=a.B[s];a.B[s]=a.B[Ub];a.B[Ub]=Md;gH=a.f[s];a.f[s]=a.f[Ub];a.f[Ub]=gH}JB(a);iD(a);EG(a,F);FG(a,w,F)}else{EG(a,F);a.i=v(G,r,-1,a.u+1,1);for(q=1;q<=a.u;++q)a.i[q]=a.s[q]}c=1;a.b=v(G,r,-1,a.t+1,1);zc=1;a.b[1]=1;for(da=0;;){M=0;for(q=1;q<=a.z[c];++q)if(g=a.G[c][q],0<a.b[g]){if(!(a.b[g]>
a.b[c])&&g!=mb[c]){yc=!0;for(J=1;J<=fc;++J)if(n[J]==c&&o[J]==g||n[J]==g&&o[J]==c){yc=!1;break}yc&&(++fc,n[fc]=c,o[fc]=g)}}else m[++M]=g;if(0==M){if(zc==a.t)break;c=l[da--]}else if(1==M)mb[m[1]]=c,c=m[1],a.b[c]=++zc;else{l[++da]=c;e=0;for(q=1;q<=M;++q)if(i=uG(a,m[q],c),!F[i]){e=m[q];break}if(0==e)for(q=1;q<=M;++q)if(i=uG(a,m[q],c),2==a.i[i]||3==a.i[i]){e=m[q];break}0==e&&(e=m[1]);mb[e]=c;c=e;a.b[e]=++zc}}mb=v(G,r,-1,a.t+1,1);b=v(G,r,-1,a.t+1,1);N=v(CG,k,-1,a.t+1,2);Hd=v(CG,k,-1,a.t+1,2);f=zc=da=0;
for(q=1;q<=a.t;++q)if(1==a.b[q]){c=q;break}a:for(;;){0<f&&(mb[c]=f);b[++zc]=c;for(a.b[c]=0;;){M=e=0;S=a.t+1;q=1;b:for(;q<=a.z[c];++q){g=a.G[c][q];for(z=1;z<=fc;++z)if(n[z]==g&&o[z]==c||n[z]==c&&o[z]==g)continue b;0<a.b[g]&&(++M,a.b[g]<S&&(e=g,S=a.b[g]))}if(0==e){if(0==da)break a;Hd[c]=!0;c=l[da--]}else break}f=c;c=e;1<M&&(l[++da]=f,N[e]=!0)}Id=v(G,r,-1,a.u+1,1);Jd=v(G,r,-1,a.t+1,1);if(a.n.Ab){var iH=mb,zJ=fc,ms,jH,nh,Be,ns,os,Ka,qj,ps;nh=v(G,r,-1,a.t+1,1);for(Ka=1;Ka<=a.t;++Ka)nh[b[Ka]]=Ka;ns=v(CG,
k,-1,a.u+1,2);for(Ka=1;Ka<=a.t;++Ka)ms=b[Ka],jH=iH[ms],Be=uG(a,ms,jH),0!=Be&&(HG(a,Be,nh,Id,F),ns[Be]=!0);for(Ka=1;Ka<=a.u;++Ka)ns[Ka]||HG(a,Ka,nh,Id,F);Ka=1;a:for(;Ka<=a.t;++Ka)if(!(2>a.z[Ka]||4<a.z[Ka])){os=ps=0;for(qj=1;qj<=a.z[Ka];++qj){Be=uG(a,Ka,a.G[Ka][qj]);if(5==a.i[Be])continue a;1==a.s[Be]&&0!=IG(a,Be,Ka)&&++ps;2==a.s[Be]&&(os=a.G[Ka][qj])}if(0!=ps)if(0<os){var ea=a,lH=Ka,jf=nh,Rc=Jd,hc=void 0,rj=void 0,Ec=void 0,Ce=void 0,Fc=void 0,Gm=void 0,Hm=void 0,Im=void 0,Nd=void 0,Sc=void 0,Tc=void 0,
qs=void 0,sj=void 0,Od=void 0,tj=void 0,De=void 0,uj=void 0,rs=void 0,vj=void 0,Ee=void 0,mH=void 0,kf=void 0,nH=void 0,ss=void 0,wj=void 0,lf=void 0,Tc=1,rj=lH,hc=v(G,r,-1,ea.t+1,1);for(hc[1]=lH;;){qs=!1;for(Sc=1;Sc<=ea.z[rj];++Sc)if(Ec=ea.G[rj][Sc],!(Ec==hc[1]||Ec==hc[Tc-1]))if(Ce=uG(ea,rj,Ec),2==ea.s[Ce]&&5!=ea.i[Ce]){rj=hc[++Tc]=Ec;qs=!0;break}if(!qs)break}if(!(0==Tc%2||2>ea.z[hc[Tc]]||3<ea.z[hc[Tc]])){lf=hc[1];Fc=hc[~~((Tc+1)/2)];Nd=hc[Tc];kf=Ee=De=Od=0;ss=rs=!1;for(Sc=1;Sc<=ea.z[lf];++Sc)Ec=
ea.G[lf][Sc],Ce=uG(ea,lf,Ec),1!=ea.s[Ce]||5==ea.i[Ce]||(0==Od?Od=Ec:De=Ec);0<jf[De]&&jf[Od]>jf[De]&&(Gm=Od,Od=De,De=Gm);sj=Od;0==Od&&(sj=De,rs=!0);for(Sc=1;Sc<=ea.z[Nd];++Sc)Ec=ea.G[Nd][Sc],Ce=uG(ea,Nd,Ec),1!=ea.s[Ce]||5==ea.i[Ce]||(0==Ee?Ee=Ec:kf=Ec);0<jf[kf]&&jf[Ee]>jf[kf]&&(Gm=Ee,Ee=kf,kf=Gm);vj=Ee;0==Ee&&(vj=kf,ss=!0);tj=IG(ea,uG(ea,lf,Od),lf);uj=IG(ea,uG(ea,lf,De),lf);mH=IG(ea,uG(ea,Nd,Ee),Nd);nH=IG(ea,uG(ea,Nd,kf),Nd);1<(0>tj+uj?-(tj+uj):tj+uj)||0!=mH||0!=nH?dq(ea.n,"Bad stereoinfo on allene !"):
(Hm=ea.J[hc[Tc-1]]-ea.J[Nd],Im=ea.M[hc[Tc-1]]-ea.M[Nd],wj=Math.sqrt(Hm*Hm+Im*Im),0.001>wj&&(wj=0.001),0<(ea.M[vj]-ea.M[hc[Tc-1]])*(Hm/wj)-(ea.J[vj]-ea.J[hc[Tc-1]])*(Im/wj)?Rc[Fc]=1:Rc[Fc]=-1,rs&&(Rc[Fc]*=-1),ss&&(Rc[Fc]*=-1),sj==Od&&0>tj&&(Rc[Fc]*=-1),sj==De&&0>uj&&(Rc[Fc]*=-1),jf[sj]>jf[vj]&&(Rc[Fc]*=-1))}}else b:{var ic=a,jc=Ka,AJ=iH,BJ=nh,CJ=n,DJ=o,EJ=zJ,Jm=Jd,Km=void 0,Uc=void 0,ts=void 0,oh=void 0,xa=void 0,ph=void 0,sd=void 0,xj=void 0,Pd=void 0,Gb=void 0,ba=void 0,Ab=void 0,Fe=void 0,Lm=void 0,
Vc=void 0,ja=void 0,Mm=void 0,Ab=v(G,r,-1,4,1),Lm=v(G,r,-1,4,1),qh=ic,Qd=jc,oH=BJ,us=AJ,pH=CJ,qH=DJ,FJ=EJ,Bb=Ab,yj=void 0,Wc=void 0,Nm=void 0,Om=void 0,vs=void 0,zj=void 0,zj=-1;0<us[Qd]&&(Bb[++zj]=us[Qd]);for(Wc=1;Wc<=FJ;++Wc)pH[Wc]==Qd&&(Bb[++zj]=qH[Wc]),qH[Wc]==Qd&&(Bb[++zj]=pH[Wc]);for(Wc=zj+1;Wc<qh.z[Qd];++Wc){vs=qh.t+1;Nm=1;c:for(;Nm<=qh.z[Qd];++Nm){yj=qh.G[Qd][Nm];for(Om=0;Om<Wc;++Om)if(yj==Bb[Om])continue c;oH[yj]<vs&&(vs=oH[yj],Bb[Wc]=yj)}}0==us[Qd]&&0<qh.x[Qd]?(Bb[3]=Bb[2],Bb[2]=Bb[1],Bb[1]=
Bb[0],Bb[0]=-1):0<qh.x[Qd]&&(Bb[3]=Bb[2],Bb[2]=Bb[1],Bb[1]=-1);for(xa=xj=ph=oh=Mm=sd=Gb=0;4>xa;++xa)0>=Ab[xa]||(Km=uG(ic,jc,Ab[xa]),Lm[xa]=IG(ic,Km,jc),0<Lm[xa]?(++Gb,Mm=Ab[xa],ph=Ab[xa]):0>Lm[xa]?(++sd,oh=Ab[xa],ph=Ab[xa]):xj=Ab[xa]);Pd=Gb+sd;ja=v(G,r,-1,4,1);Vc=0;if(3==ic.z[jc]){if(1==Gb&&1==sd||3==Pd&&0<Gb&&0<sd){dq(ic.n,"Error in C3H stereospecification !");break b}Fe=Ab[0];1==Pd?Fe=ph:2==Pd&&(Fe=xj);ba=sG(ic,jc,Fe,Ab);ja[0]=ph;ja[1]=-1;ja[2]=ba[2];ja[3]=ba[1];0<Gb?Vc=1:Vc=-1}else if(4==ic.z[jc])if(1==
Pd)ba=sG(ic,jc,ph,Ab),ja[0]=ba[0],ja[1]=ba[3],ja[2]=ba[2],ja[3]=ba[1],0<Gb?Vc=1:Vc=-1;else{Fe=Ab[0];1<xj&&(Fe=xj);1==Gb?Fe=Mm:1==sd&&(Fe=oh);ba=sG(ic,jc,Fe,Ab);Uc=v(G,r,-1,4,1);for(xa=0;4>xa;++xa)Km=uG(ic,jc,ba[xa]),Uc[xa]=IG(ic,Km,jc);if(4==Pd){if(0==Gb||0==sd){dq(ic.n,"Error in C4 stereospecification !");break b}if(1==Gb||1==sd)ja[0]=ba[0],ja[1]=ba[3],ja[2]=ba[2],ja[3]=ba[1],Vc=Uc[0];else{for(xa=0;4>xa;++xa)-1==Uc[xa]&&(Uc[xa]=0);Pd=2}}else if(3==Pd)if(3==Gb||3==sd)ja[0]=ba[0],ja[1]=ba[3],ja[2]=
ba[2],ja[3]=ba[1],0<Gb?Vc=-1:Vc=1;else{1==Gb?Gb=ts=1:sd=ts=-1;for(xa=0;4>xa;++xa)Uc[xa]==ts&&(Uc[xa]=0);Pd=2}if(2==Pd)if(1==Gb&&1==sd)ba[1]==oh?(ba[1]=ba[2],ba[2]=ba[3]):ba[2]==oh&&(ba[2]=ba[3]),ja[0]=Mm,ja[1]=oh,ja[2]=ba[2],ja[3]=ba[1],Vc=1;else{if(Uc[0]==Uc[1]||Uc[1]==Uc[2]){dq(ic.n,"Error in C4 stereospecification ! 2/0r");break b}0!=Uc[0]?(ja[0]=ba[0],ja[1]=ba[2],ja[2]=ba[1],ja[3]=ba[3]):(ja[0]=ba[1],ja[1]=ba[3],ja[2]=ba[2],ja[3]=ba[0]);1<Gb?Vc=1:Vc=-1}}var R=ja,Aj=Ab,eb=void 0;Aj[0]==R[1]?(eb=
R[0],R[0]=R[1],R[1]=eb,eb=R[2],R[2]=R[3],R[3]=eb):Aj[0]==R[2]?(eb=R[2],R[2]=R[0],R[0]=eb,eb=R[1],R[1]=R[3],R[3]=eb):Aj[0]==R[3]&&(eb=R[3],R[3]=R[0],R[0]=eb,eb=R[1],R[1]=R[2],R[2]=eb);Aj[1]==R[2]?(eb=R[1],R[1]=R[2],R[2]=eb,eb=R[2],R[2]=R[3],R[3]=eb):Aj[1]==R[3]&&(eb=R[1],R[1]=R[3],R[3]=eb,eb=R[2],R[2]=R[3],R[3]=eb);ja[2]==Ab[2]?Jm[jc]=1:ja[2]==Ab[3]?Jm[jc]=-1:dq(ic.n,"Error in stereoprocessing ! - t30");Jm[jc]*=Vc}}}Ta=new tC;h=v(G,r,-1,a.t+1,1);for(q=1;q<=a.t;++q)h[b[q]]=q;for(q=1;q<=a.t;++q){c=b[q];
N[c]&&(Ta.b.b+=za);0<mb[q]&&JG(a,c,mb[c],Ta,Id);var rh=w[c],Cb=void 0,Bj=void 0,sh=void 0,O=void 0,O=$c,Cb=!1;0!=a.A[c]&&(Cb=!0);0!=Jd[c]&&(Cb=!0);sh=-1;for(Bj=1;Bj<=a.y;++Bj)if(a.q[Bj][0]==c){sh=a.q[Bj][1];break}-1<sh&&(Cb=!0);a.n.zb&&0<a.c[c]&&(Cb=!0,sh=1);switch(a.d[c]){case 2:O=Jb;break;case 3:rh?O="c":O=Mb;break;case 4:rh?(O=xf,0<a.x[c]&&(Cb=!0)):O=pc;break;case 5:rh?O="o":O=wc;break;case 7:rh?(O="p",0<a.x[c]&&(Cb=!0)):O=Ac;break;case 8:rh?O=eg:O=Nc;break;case 13:rh?O=hg:O=Pc;Cb=!0;break;case 6:O=
Qc;Cb=!0;break;case 9:O=Yb;break;case 10:O=Qb;break;case 11:O=Lb;break;case 12:O=ec;break;case 1:O=bc;Cb=!0;break;case 19:O=Bc;Cb=!0;break;case 20:O=Cc;Cb=!0;break;case 21:O=Gc;Cb=!0;break;case 22:O=Hc;Cb=!0;break;case 18:Cb=!0,O=a.o[c],(C(O,Ba)||C(O,ed)||C(O,Eb))&&(Cb=!1)}Cb&&(O=ad+O,1==Jd[c]?O+=Db:-1==Jd[c]&&(O+="@@"),1==a.x[c]?O+=bc:1<a.x[c]&&(O+=bc+a.x[c]),0!=a.A[c]&&(0<a.A[c]?O+=Ca:O+=Fa,1<cj(a.A[c])&&(O+=cj(a.A[c]))),-1<sh&&(O+=rb+sh),O+=cd);Rm(Ta.b,O);for(z=1;z<=fc;++z)if(n[z]==c||o[z]==c)d=
o[z],d==c&&(d=n[z]),h[c]<h[d]&&JG(a,n[z],o[z],Ta,Id),9<z&&(Ta.b.b+="%"),Qm(Ta,j+(new U(z)).b);Hd[c]&&(Ta.b.b+=Aa)}return Ta.b.b}
function $C(a,b){var c,d,e,f;f=0;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],c!=b&&d!=b&&(++f,a.H[f]=c,c>b&&--a.H[f],a.I[f]=d,d>b&&--a.I[f],a.s[f]=a.s[e],a.B[f]=a.B[e],a.K[f]=a.K[e],a.N[f]=a.N[e],a.f[f]=a.f[e]);a.u=f;for(e=b;e<a.t;++e){a.d[e]=a.d[e+1];a.A[e]=a.A[e+1];a.J[e]=a.J[e+1];a.M[e]=a.M[e+1];a.x[e]=a.x[e+1];a.c[e]=a.c[e+1];a.e[e]=a.e[e+1];a.z[e]=a.z[e+1];a.o[e]=a.o[e+1];for(f=1;f<=a.z[e];++f)a.G[e][f]=a.G[e+1][f]}--a.t;if(0==a.t)zF(a.n);else{for(e=1;e<=a.t;++e){d=0;for(f=1;f<=a.z[e];++f)c=a.G[e][f],
c==b?++a.x[e]:(c>b&&--c,a.G[e][++d]=c);a.z[e]=d}e=1;a:for(;e<=a.y;++e)if(a.q[e][0]==b){for(f=e;f<a.y;++f)a.q[f][0]=a.q[f+1][0],a.q[f][1]=a.q[f+1][1];--a.y;break a}for(e=1;e<=a.y;++e)a.q[e][0]>b&&--a.q[e][0]}}
function aD(a,b){var c,d,e,f;c=a.H[b];d=a.I[b];for(e=b;e<a.u;++e)a.H[e]=a.H[e+1],a.I[e]=a.I[e+1],a.s[e]=a.s[e+1],a.B[e]=a.B[e+1],a.K[e]=a.K[e+1],a.N[e]=a.N[e+1],a.f[e]=a.f[e+1];--a.u;f=0;for(e=1;e<=a.z[c];++e)a.G[c][e]!=d&&(a.G[c][++f]=a.G[c][e]);a.z[c]=f;f=0;for(e=1;e<=a.z[d];++e)a.G[d][e]!=c&&(a.G[d][++f]=a.G[d][e]);a.z[d]=f;c<d&&(f=c,c=d,d=f);0==a.z[c]&&$C(a,c);0==a.z[d]&&$C(a,d)}
function DG(a){var b,c,d;if(!a.n.M){c=a.t;a:for(;1<=c;--c)if(d=a.G[c][1],1==a.d[c]&&1==a.z[c]&&0==a.A[c]&&1!=a.d[d]&&18>a.d[d]){for(b=1;b<=a.y;++b)if(a.q[b][0]==c)continue a;b=uG(a,c,d);1==a.s[b]&&(0==a.B[b]||!a.n.Ab)&&$C(a,c)}}}function AG(a){var b;b=a.d.length;a.G=hr([b,7]);a.z=v(G,r,-1,b,1);for(b=1;b<=a.t;++b)a.z[b]=0;for(b=1;b<=a.u;++b)6>a.z[a.H[b]]&&(a.G[a.H[b]][++a.z[a.H[b]]]=a.I[b]),6>a.z[a.I[b]]&&(a.G[a.I[b]][++a.z[a.I[b]]]=a.H[b])}
function FG(a,b,c){var d,e,f,g,h,i,l,m,n;a.i=v(G,r,-1,a.u+1,1);n=v(CG,k,-1,a.t+1,2);for(i=1;i<=a.t;++i){n[i]=!1;b[i]=!1;a:{d=void 0;for(d=1;d<=a.z[i];++d)if(c[uG(a,i,a.G[i][d])]){d=!0;break a}d=!1}if(d&&!(3<a.z[i]+a.x[i]))switch(a.d[i]){case 3:case 4:case 7:case 5:case 8:case 13:n[i]=!0;break;case 18:n[i]=!0}}for(h=1;h<=a.u;++h)1==a.s[h]?a.i[h]=1:BG(a,h)?a.i[h]=2:3==a.s[h]&&(a.i[h]=3);h=1;a:for(;h<=a.u;++h)if(c[h]&&(f=a.H[h],g=a.I[h],n[f]&&n[g])){d=v(CG,k,-1,a.t+1,2);for(i=1;i<=a.z[f];++i)e=a.G[f][i],
e!=g&&n[e]&&(d[e]=!0);for(m=!1;;){for(i=1;i<=a.t;++i){m=!1;if(d[i]&&n[i]&&i!=f)for(l=1;l<=a.z[i];++l){e=a.G[i][l];if(e==g){b[f]=!0;b[g]=!0;a.i[h]=5;continue a}!d[e]&&n[e]&&(m=d[e]=!0)}if(m)break}if(!m)break}}}function hD(a){var b,c,d;for(d=1;d<=a.u;++d)b=a.H[d],c=a.I[d],a.K[d]=K(I(lC((a.J[b]+a.J[c])/2))),a.N[d]=K(I(lC((a.M[b]+a.M[c])/2)))}function EG(a,b){var c;for(c=1;c<=a.u;++c)MF(a,a.H[c],a.I[c])?b[c]=!1:b[c]=!0}function KF(a,b){var c;c=(qF(),uB)[a.d[b]];18==a.d[b]&&(c=a.o[b]);return c}
function BG(a,b){return 2==a.s[b]?!0:!1}function MF(a,b,c){var d,e,f,g;g=1;a.b=v(G,r,-1,a.t+1,1);for(d=1;d<=a.t;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.z[b];++d)a.G[b][d]!=c&&(a.b[a.G[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.t;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.z[d];++e)0==a.b[a.G[d][e]]&&(a.b[a.G[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]}
function eG(a){var b,c;a.n.P=!0;if(a.n.zb)a.k=-1,0==a.c[a.D]?a.c[a.D]=4:a.c[a.D]=0;else{for(b=1;b<=a.y;++b)if(a.D==a.q[b][0]){if(-1==a.n.w){for(;b<a.y;++b)a.q[b][0]=a.q[b+1][0],a.q[b][1]=a.q[b+1][1];--a.y}else c=a.n.w,a.n.q&&(a.n.db||++a.r,c=a.r),a.q[b][1]=c;return}b=a.q.length;++a.y>b-1&&(b=hr([b+5,2]),uC(a.q,b,a.q.length),a.q=b);a.q[a.y][0]=a.D;c=a.n.w;a.n.q&&(a.n.db||++a.r,c=a.r);a.q[a.y][1]=c}}function sB(a){var b;a.y=0;a.r=0;jG(a);for(b=1;b<=a.t;++b)a.D=b,eG(a);a.D=0}
function XF(a){var b,c;b=v(cD,k,-1,4,1);dD(a,b);c=a.n.A.c;a.n.x||(c-=a.n.X);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function hG(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.u;++d)b=a.J[a.H[d]]-a.J[a.I[d]],c=a.M[a.H[d]]-a.M[a.I[d]],f+=Math.sqrt(b*b+c*c);0<a.u?(f/=a.u,e=25/f):1<a.t&&(e=75/Math.sqrt((a.J[1]-a.J[2])*(a.J[1]-a.J[2])+(a.M[1]-a.M[2])*(a.M[1]-a.M[2])));for(d=1;d<=a.t;++d)a.J[d]*=e,a.M[d]*=e}
function YF(a,b,c){var d,e,f,g,h;if(0==c.indexOf(ad)&&mC(c,cd))c=c.substr(1,c.length-1-1),a.d[b]=18,a.o[b]=c,a.x[b]=0;else{f=!1;-1<c.indexOf(Da)&&(f=!0);-1<c.indexOf(tb)&&(f=!0);-1<c.indexOf(pa)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(rb);e=c.indexOf(bc);g=bj(c.indexOf(Ca),c.indexOf(Fa));if(-1<d){h=Ot(c,d+1);try{a.n.w=NA(h,10)}catch(i){if(i=hi(i),y(i,113))a.n.w=0;else throw i;}a.D=b;eG(a);c=c.substr(0,d-0);a.D=0}if(f)a.o[b]=c,a.d[b]=18,a.x[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0,
g-0));a.d[b]=C(d,Mb)?3:C(d,Jb)?2:C(d,pc)?4:C(d,wc)?5:C(d,Ac)?7:C(d,Nc)?8:C(d,Yb)?9:C(d,Qb)?10:C(d,Lb)?11:C(d,ec)?12:C(d,bc)?1:C(d,Pc)?13:C(d,Qc)?6:C(d,Bc)?19:C(d,Cc)?20:C(d,Gc)?21:C(d,Hc)?22:18;18==a.d[b]&&(a.o[b]=d);c+=ca;d=0;0<e&&(d=1,e=VB(c,++e),48<=e&&57>=e&&(d=e-48));18==a.d[b]&&(a.x[b]=d);d=0;if(0<g&&(e=VB(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=VB(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=VB(c,g++);for(;45==e;)--d,e=VB(c,g++)}a.A[b]=d}}}
function xB(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new gB(b);try{for(;b.k=$A(b,b.b),b.k<b.j;)d=hC(NA(cB(b),10)).b,c=e=hC(NA(cB(b),10)).b,(0>c||6<c)&&(c=0),a.c[d]=c}catch(f){if(f=hi(f),y(f,113))zm(f);else throw f;}}function JG(a,b,c,d,e){b=uG(a,b,c);5!=a.i[b]&&BG(a,b)?d.b.b+=wb:3==a.s[b]?d.b.b+=pa:9==a.s[b]?(e=zb,a=a.f[b],null!=a&&(e=a),Rm(d.b,e)):1==e[b]?d.b.b+=cb:-1==e[b]&&(d.b.b+=bd)}
function fG(a,b){var c,d;if(1==a.s[b])if(c=a.H[b],d=a.I[b],2>a.z[c]&&2>a.z[d])a.B[b]=0,dq(a.n,"Stereomarking meaningless on this bond !");else switch(a.B[b]){case 0:a.z[d]<=a.z[c]?a.B[b]=1:a.B[b]=3;break;case 1:a.B[b]=2;break;case 2:2<a.z[d]?a.B[b]=3:a.B[b]=1;break;case 3:a.B[b]=4;break;case 4:2<a.z[c]?a.B[b]=1:a.B[b]=3}else 2==a.s[b]?10==a.B[b]?a.B[b]=0:a.B[b]=10:dq(a.n,"Stereomarking allowed only on single and double bonds!")}
function HG(a,b,c,d,e){var f,g,h,i,l,m,n,o,q;if(!(2!=a.s[b]||5==a.i[b])&&(10==a.B[b]||a.n.p&&!e[b]))if(e=a.H[b],f=a.I[b],!(2>a.z[e]||2>a.z[f]||3<a.z[e]||3<a.z[f])){c[e]>c[f]&&(g=e,e=f,f=g);n=m=b=0;o=!1;for(l=1;l<=a.z[e];++l)g=a.G[e][l],g!=f&&(0==m?m=g:n=g);0<n&&c[m]>c[n]&&(g=m,m=n,n=g);i=uG(a,e,m);0!=d[i]?b=m:1==a.s[i]&&5!=a.i[i]&&(b=m);0==b&&(i=uG(a,e,n),0!=d[i]?b=n:1==a.s[i]&&5!=a.i[i]&&(b=n));c[b]>c[e]&&(o=!0);h=n=m=0;for(l=1;l<=a.z[f];++l)g=a.G[f][l],g!=e&&(0==n?n=g:h=g);0<h&&c[n]<c[h]&&(g=n,
n=h,h=g);i=uG(a,f,n);1==a.s[i]&&5!=a.i[i]&&0==d[i]&&(m=n);0==m&&(i=uG(a,f,h),1==a.s[i]&&5!=a.i[i]&&(m=h));if(!(0==b||0==m))if(i=a.J[f]-a.J[e],g=a.M[f]-a.M[e],l=Math.sqrt(i*i+g*g),0.001>l&&(l=0.001),g/=l,i/=l,n=(a.M[b]-a.M[e])*i-(a.J[b]-a.J[e])*g,q=(a.M[m]-a.M[e])*i-(a.J[m]-a.J[e])*g,2>(0>=n?0-n:n)||2>(0>=q?0-q:q))dq(a.n,"Not unique E/Z geometry !");else{h=uG(a,b,e);f=uG(a,m,f);m=1;if(0==d[h]){for(l=1;l<=a.z[b];++l)if(g=a.G[b][l],g!=e&&(i=uG(a,b,g),0!=d[i])){c[g]>c[b]?m=-d[i]:m=d[i];break}d[h]=m}0==
d[f]&&(0<n&&0<q||0>n&&0>q?d[f]=-d[h]:d[f]=d[h],o&&(d[f]=-d[f]))}}}function zG(a,b){var c,d,e;e=0;for(d=1;d<=a.z[b];++d)if(c=uG(a,b,a.G[b][d]),1==a.s[c])e+=1;else if(BG(a,c))e+=2;else if(3==a.s[c])e+=3;else if(9==a.s[c])return-1;return e}function IG(a,b,c){var d;d=a.B[b];return 1>d||4<d?0:1==d&&a.H[b]==c?1:2==d&&a.H[b]==c?-1:3==d&&a.I[b]==c?1:4==d&&a.I[b]==c?-1:0}
function iD(a){var b;for(b=1;b<=a.t;++b){var c=a,d=b,e=void 0,e=zG(c,d);if(-1==e)c.x[d]=0;else{switch(c.d[d]){case 1:2==e?c.A[d]=1:c.A[d]=0;c.x[d]=0;break;case 2:3==e||5==e?(c.x[d]=0,c.A[d]=0):3>e?c.x[d]=3-e-c.A[d]:4==e?(c.A[d]=-1,c.x[d]=0):5<e&&(c.A[d]=e-5,c.x[d]=0);break;case 3:case 6:4>e?0<c.A[d]?c.x[d]=2-e+c.A[d]:0>c.A[d]?c.x[d]=2-e-c.A[d]:c.x[d]=4-e:(c.A[d]=e-4,c.x[d]=4-e+c.A[d]);break;case 4:case 7:3>e?c.x[d]=3-e+c.A[d]:3==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:(c.A[d]=
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0}0>c.x[d]&&(c.x[d]=0)}}}function AF(a){rG(this);this.n=a;this.y=this.u=this.t=0}
function QF(a,b){var c,d,e,f,g,h,i;AF.call(this,a);f=j;h=OF(b);if(null!=h){i=new fB(b,h,!0);for(e=1;4>=e;++e)f=PF(i,h);g=hC(NA(xn(f.substr(0,3)),10)).b;c=hC(NA(xn(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)gG(this),f=PF(i,h),this.J[e]=(new gC(dC(xn(f.substr(0,10))))).b,this.M[e]=-(new gC(dC(xn(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=xn(f.substr(31,d-31)),YF(this,e,d),62<=f.length&&(f=xn(f.substr(60,3)),0<f.length&&(f=hC(NA(f,10)).b,0<f&&(this.D=e,a.w=f,eG(this),this.D=0)));for(e=1;e<=c;++e)fD(this),
f=PF(i,h),this.H[e]=hC(NA(xn(f.substr(0,3)),10)).b,this.I[e]=hC(NA(xn(f.substr(3,3)),10)).b,g=hC(NA(xn(f.substr(6,3)),10)).b,1==g?this.s[e]=1:2==g?this.s[e]=2:3==g?this.s[e]=3:this.s[e]=9,d=0,11<f.length&&(d=hC(NA(xn(f.substr(9,3)),10)).b),1==g&&1==d&&(this.s[e]=1,this.B[e]=1),1==g&&6==d&&(this.s[e]=1,this.B[e]=2);AG(this);hG(this);yF(this);for(JB(this);(i.k=$A(i,i.b),i.k<i.j)&&!(null==(f=cB(i)));){if(0==f.indexOf("M  END"))break;if(0==f.indexOf("M  CHG")){g=new eB(f);cB(g);cB(g);h=hC(NA(cB(g),10)).b;
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function IB(a,b){var c,d,e,f,g;AF.call(this,a);0==b.indexOf(fa)&&(b=b.substr(1,b.length-1));mC(b,fa)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.t=0;else{try{f=new eB(b);d=hC(NA(cB(f),10)).b;e=hC(NA(cB(f),10)).b;for(c=1;c<=d;++c)g=cB(f),gG(this),YF(this,this.t,g),this.J[c]=(new gC(dC(cB(f)))).b,this.M[c]=-(new gC(dC(cB(f)))).b;for(c=1;c<=e;++c)if(fD(this),this.H[c]=hC(NA(cB(f),10)).b,this.I[c]=hC(NA(cB(f),10)).b,this.s[c]=hC(NA(cB(f),10)).b,-1==this.s[c])this.s[c]=1,this.B[c]=1;else if(-2==this.s[c])this.s[c]=
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function SF(a,b,c){var d,e,f;AF.call(this,a);f=v(G,r,-1,b.t+1,1);for(a=1;a<=b.t;++a)b.b[a]==c&&(gG(this),this.d[this.t]=b.d[a],this.J[this.t]=b.J[a],this.M[this.t]=b.M[a],this.A[this.t]=b.A[a],this.x[this.t]=b.x[a],this.c[this.t]=b.c[a],this.e[this.t]=b.e[a],this.o[this.t]=b.o[a],f[a]=this.t);for(a=1;a<=b.u;++a)if(d=b.H[a],e=b.I[a],!(b.b[d]!=c&&b.b[e]!=c)&&!(b.b[d]!=c||b.b[e]!=c))fD(this),this.s[this.u]=b.s[a],this.B[this.u]=b.B[a],this.H[this.u]=f[d],this.I[this.u]=f[e],this.f[this.u]=b.f[a];for(a=
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function aG(a,b,c){var d,e,f,g,h;AF.call(this,a);for(a=1;a<=c;++a)this.t+=b[a].t,this.u+=b[a].u,this.y+=b[a].y;this.d=v(G,r,-1,this.t+1,1);this.A=v(G,r,-1,this.t+1,1);this.x=v(G,r,-1,this.t+1,1);this.c=v(G,r,-1,this.t+1,1);this.e=v(sr,k,1,this.t+1,0);this.J=v(cD,k,-1,this.t+1,1);this.M=v(cD,k,-1,this.t+1,1);this.o=v(sr,k,1,this.t+1,0);this.H=v(G,r,-1,this.u+1,1);this.I=v(G,r,-1,this.u+1,1);this.s=v(G,r,-1,this.u+1,1);this.f=v(sr,k,1,this.u+1,0);this.B=v(G,r,-1,this.u+1,1);this.q=hr([this.y+1,2]);
f=h=g=e=0;for(a=1;a<=c;++a){for(d=1;d<=b[a].t;++d)++e,this.d[e]=b[a].d[d],this.J[e]=b[a].J[d],this.M[e]=b[a].M[d],this.A[e]=b[a].A[d],this.x[e]=b[a].x[d],this.c[e]=b[a].c[d],this.e[e]=b[a].e[d],this.o[e]=b[a].o[d];for(d=1;d<=b[a].u;++d)++g,this.s[g]=b[a].s[d],this.B[g]=b[a].B[d],this.H[g]=b[a].H[d]+f,this.I[g]=b[a].I[d]+f,this.f[g]=b[a].f[d];for(d=1;d<=b[a].y;++d)++h,this.q[h][0]=b[a].q[d][0]+f,this.q[h][1]=b[a].q[d][1];f=e}JB(this);yF(this)}
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r,-1,this.u+1,1);uC(a.H,this.H,this.u+1);this.I=v(G,r,-1,this.u+1,1);uC(a.I,this.I,this.u+1);this.s=v(G,r,-1,this.u+1,1);uC(a.s,this.s,this.u+1);this.f=v(sr,k,1,this.u+1,0);uC(a.f,this.f,this.u+1);this.B=v(G,r,-1,this.u+1,1);uC(a.B,this.B,this.u+1);this.q=hr([this.y+1,2]);for(b=1;b<=this.y;++b)this.q[b][0]=a.q[b][0],this.q[b][1]=a.q[b][1];this.k=a.k}
function iG(a,b,c){var d,e,f;if(0==c)return ZF(H(a),b);9.0E-4>(0>=a?0-a:a)&&(a=0);a=K(I(lC(a*Math.pow(10,c))))/Math.pow(10,c);e=j+(new gC(a)).b;d=yn(e,zn(46));0>d&&(e+=bb,d=yn(e,zn(46)));f=e.length;for(a=1;a<=c-f+d+1;++a)e+=gb;if(0==b)return e;e.length>b&&(e=zb);c=j;for(a=1;a<=b-e.length;++a)c+=ca;return c+e}function OF(a){var b;b=new fB(a,aa,!0);if(4<ZA(b))return aa;b=new fB(a,Tg,!0);return 4<ZA(b)?Tg:null}
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function VF(a,b){var c;eq();var d;mF.call(this);this.b=new Ly("help");this.c=b;P(this,(qF(),CB));this.Tb&&Dz(this.Tb.d,!1);Az(this,!1);d=vx(b);if(1==a)KG||(KG=new Wz(d),xx(KG,-80,-100)),this.i=KG,c=FB(b),this.Tb&&Cz(this.Tb.d.I.c,Oc),by(this,new Gy(2)),this.d=new hA(c+"     "),Q(this,this.d,Pb),d=new fy,Q(d,this.f,null),this.c.ub&&(c=new Ly("Submit"),Q(d,c,null)),Q(this,d,Xc),gA(this.d,xn(Fn(this.d.Tb.b.pb,Lg))),this.Tb&&Dz(this.Tb.d,!0),Az(this,!0);else if(2==a)LG||(LG=new Wz(d),xx(LG,-120,13*b.X-
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